Ethyl (2-amino-3-fluoro-5-(trifluoromethyl)-4-((4-(trifluoromethyl)benzyl)amino)phenyl)carbamate

ID: ALA4517685

Chembl Id: CHEMBL4517685

PubChem CID: 146202064

Max Phase: Preclinical

Molecular Formula: C18H16F7N3O2

Molecular Weight: 439.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)Nc1cc(C(F)(F)F)c(NCc2ccc(C(F)(F)F)cc2)c(F)c1N

Standard InChI:  InChI=1S/C18H16F7N3O2/c1-2-30-16(29)28-12-7-11(18(23,24)25)15(13(19)14(12)26)27-8-9-3-5-10(6-4-9)17(20,21)22/h3-7,27H,2,8,26H2,1H3,(H,28,29)

Standard InChI Key:  PAAFDCAVPXJUJB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4517685

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 439.33

Molecular Weight (Monoisotopic): 439.1131

AlogP: 5.63

#Rotatable Bonds: 5

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.15

CX Basic pKa: 2.09

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.14

References

1. Liu R, Tzounopoulos T, Wipf P..  (2019)  Synthesis and Optimization of K_v7 (KCNQ) Potassium Channel Agonists: The Role of Fluorines in Potency and Selectivity.,  10  (6): [PMID:31223450] [10.1021/acsmedchemlett.9b00097]

Source

Source(1):

• Scientific Literature